Structure of the Thiolated Au130 Cluster

2013/09/05 by Alfredo Tlahuice‐Flores, Ulises Santiago, Daniel Bahena +8 · 2 citations
Materials Science · Nursing · #Advanced Nanomaterials in Catalysis #Nanocluster Synthesis and Applications #Trace Elements in Health

paper · doi:10.1021/jp406665m

openalex publication_date 2013/09/05 · openalex created_date 2016/06/24 · openalex updated_date 2026/06/15

Abstract

The structure of the recently discovered Au130-thiolate and -dithiolate clusters is explored in a combined experiment-theory approach. Rapid electron diffraction in scanning/transmission electron microscopy (STEM) enables atomic-resolution imaging of the gold core and the comparison with density functional theory (DFT)-optimized realistic structure models. The results are consistent with a 105-atom truncated-decahedral core protected by 25 short staple motifs, incorporating disulfide bridges linking the dithiolate ligands. The optimized structure also accounts, via time-dependent DFT (TD-DFT) simulation, for the distinctive optical absorption spectrum, and rationalizes the special stability underlying the selective formation of the Au130 cluster in high yield. The structure is distinct from, yet shares some features with, each of the known Au102 and Au144/Au146 systems.

Citations

• Generalized Gradient Approximation Made Simple
• Self-interaction correction to density-functional approximations for many-electron systems

Cited by

• Crystal Structure of Barrel-Shaped Chiral Au130(p-MBT)50 Nanocluster
• Thiolate-protected gold cluster [wikipedia]

Related

• In search of a structural model for a thiolate-protected Au38 cluster
• Thiolate-Protected Au20 Clusters with a Large Energy Gap of 2.1 eV
• A Unified Framework for Understanding the Structure and Modifications of Atomically Precise Monolayer Protected Gold Clusters
• Exploration of the Doping Effect in the Thiolate-protected Gold Nanoclusters: DFT Simulations of H2S-nanoalloy Complexes
• Quantum sized, thiolate-protected gold nanoclusters